Information card for entry 7234713

Structure parameters

• Chemical name: 2,7-Bis(phenoxazin-10-yl)-9,9-dimethylthioxanthene-S,S-dioxide
• Formula: C39 H28 N2 O4 S
• Calculated formula: C39 H28 N2 O4 S
• Title of publication: Engineering the singlet-triplet energy splitting in a TADF molecule
• Authors of publication: Paloma L. Santos; Jonathan S. Ward; Przemyslaw Data; Andrei S. Batsanov; Martin R. Bryce; Fernando B. Dias; Andrew P. Monkman
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2016
• Journal volume: 4
• Pages of publication: 3815 - 3824
• a: 9.4809 ± 0.0004 Å
• b: 12.3964 ± 0.0005 Å
• c: 12.9136 ± 0.0005 Å
• α: 83.4164 ± 0.0014°
• β: 84.3822 ± 0.0014°
• γ: 75.5048 ± 0.0014°
• Cell volume: 1455.94 ± 0.1 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No